formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

C22H34N4O4 — CID 166598337

IUPACformic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3n[nH]c4c3COCC4)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C21H32N4O2.CH2O2/c1-2-5-18-14-10-15(19-6-3-4-8-25(18)19)12-24(11-14)21(26)20-16-13-27-9-7-17(16)22-23-20;2-1-3/h14-15,18-19H,2-13H2,1H3,(H,22,23);1H,(H,2,3)/t14-,15+,18-,19-;/m0./s1
InChIKeyIWVVCJQFKFEIQM-BVMPOVDASA-N
MW418.54 g/mol
LogP2.30
Rot. Bonds3

About formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone (PubChem CID 166598337) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.

Molecular Properties

Compound Nameformic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
PubChem CID166598337
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Nameformic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3n[nH]c4c3COCC4)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C21H32N4O2.CH2O2/c1-2-5-18-14-10-15(19-6-3-4-8-25(18)19)12-24(11-14)21(26)20-16-13-27-9-7-17(16)22-23-20;2-1-3/h14-15,18-19H,2-13H2,1H3,(H,22,23);1H,(H,2,3)/t14-,15+,18-,19-;/m0./s1
InChIKeyIWVVCJQFKFEIQM-BVMPOVDASA-N
XLogP2.30
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The IUPAC name of formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone (CID 166598337) is formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.
What is the SMILES notation for formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The canonical SMILES for formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3n[nH]c4c3COCC4)C2)[C@@H]2CCCCN21.O=CO.
What is the InChIKey of formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The InChIKey is IWVVCJQFKFEIQM-BVMPOVDASA-N. The full InChI is InChI=1S/C21H32N4O2.CH2O2/c1-2-5-18-14-10-15(19-6-3-4-8-25(18)19)12-24(11-14)21(26)20-16-13-27-9-7-17(16)22-23-20;2-1-3/h14-15,18-19H,2-13H2,1H3,(H,22,23);1H,(H,2,3)/t14-,15+,18-,19-;/m0./s1.
What are the key properties of formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone has a molecular weight of 418.54 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is sourced from PubChem (CID 166598337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).